Table 2.
Fragment Orbital Composition (β-LUMO) and Spin Populations for 1.
| Molecular Fragment |
Mo | -OH | -OCH3 |
Sdithiolene (P-pterin) |
Sdithiolene (Q- pterin) |
Dithiolene (P-pterin) |
Dithiolene (Q-pterin) |
|---|---|---|---|---|---|---|---|
| β-LUMO (%) | 69.6 | 4.6 | 10.4 | 3.6 | 5.4 | 7.0 | 8.4 |
| Spin Populationa |
+97.0 | +3.1 | +9.0 | −5.6 | −7.6 | - | - |
a
Spin populations are listed for atoms in italics. For Sdithiolene, the spin populations are the sum of that for both dithiolene sulfur atoms. Spin populations calculated with G03. Fragment compositions calculated with AOMix.